Stabilizing and increasing the magnetic moment of half-metals: The role of Li in half-Heusler LiMnZ (Z=N,P,Si)

Damewood L, Busemeyer B, Shaughnessy M, Fong CY, Yang LH, Felser C (2015)

Publication Type: Journal article

Publication year: 2015

Journal

Physical Review B - Condensed Matter and Materials Physics American Physical Society (APS)

Book Volume: 91

Article Number: 064409

Journal Issue: 6

DOI: 10.1103/PhysRevB.91.064409

Abstract

Due to their similarities to metastable zinc-blende half-metals, we systematically examined the half-Heusler compounds β-LiMnZ (Z=N,P and Si) for their electronic, magnetic, and stability properties at optimized lattice constants and strained lattice constants that exhibit half-metallic properties. We also report the other phases of the half-Heusler structure (α and γ phases), but they are unlikely to be grown. The magnetic moments of these stable Li-based compounds are expected to reach as high as 4μB per unit cell when Z=Si and 5μB per unit cell when Z=N and P; however, the antiferromagnetic spin configuration is energetically favored when Z is a pnictogen. β-LiMnSi at a lattice constant 14% larger than its equilibrium lattice constant is a promising half-metal due to its large magnetic moment, large gap, and vibrational stability. The modified Slater-Pauling rule for these compounds is determined. Finally, we investigated a plausible method for developing half-metallic LixMnZ at equilibrium by tuning x, but this type of alloying introduces local structural changes that preclude half-metallicity.

Involved external institutions

University of California Davis (UCDAVIS) US United States (USA) (US) University of Illinois at Urbana-Champaign US United States (USA) (US) RTBiQ Inc. US United States (USA) (US) Lawrence Livermore National Laboratory US United States (USA) (US) Johannes Gutenberg-Universität Mainz (JGU) DE Germany (DE)

How to cite

APA:

Damewood, L., Busemeyer, B., Shaughnessy, M., Fong, C.Y., Yang, L.H., & Felser, C. (2015). Stabilizing and increasing the magnetic moment of half-metals: The role of Li in half-Heusler LiMnZ (Z=N,P,Si). Physical Review B - Condensed Matter and Materials Physics, 91(6). https://doi.org/10.1103/PhysRevB.91.064409

MLA:

Damewood, L., et al. "Stabilizing and increasing the magnetic moment of half-metals: The role of Li in half-Heusler LiMnZ (Z=N,P,Si)." Physical Review B - Condensed Matter and Materials Physics 91.6 (2015).

BibTeX: Download